#------------------------------------------------------------------------------
#$Date: 2016-01-27 01:45:59 +0000 (Wed, 27 Jan 2016) $
#$Revision: 175109 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000018
loop_
_publ_author_name
'Mori, Hatsumi'
'Sakurai, Naoki'
'Tanaka, Shoji'
'Moriyama, Hiroshi'
'Mori, Takehiko'
'Kobayashi, Hayao'
'Kobayashi, Akiko'
_publ_section_title
;
 Control of Electronic State by Dihedral Angle in \q-type
 Bis(ethylenedithio)tetraselenafulvalene Salts
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2984
_journal_page_last               2987
_journal_paper_doi               10.1021/cm000321+
_journal_volume                  12
_journal_year                    2000
_chemical_formula_moiety         'C24 H16 Co N4 Rb S12 Se8 '
_chemical_formula_sum            'C24 H16 Co N4 Rb S12 Se8'
_chemical_formula_weight         1521.22
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.128(9)
_cell_length_b                   43.97(1)
_cell_length_c                   4.71(1)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      12.2
_cell_volume                     2098(4)
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_orient_matrix_UB_11      0.09145
_diffrn_orient_matrix_UB_12      0.00534
_diffrn_orient_matrix_UB_13      -0.06261
_diffrn_orient_matrix_UB_21      -0.03290
_diffrn_orient_matrix_UB_22      0.01992
_diffrn_orient_matrix_UB_23      -0.07402
_diffrn_orient_matrix_UB_31      0.01744
_diffrn_orient_matrix_UB_32      0.00958
_diffrn_orient_matrix_UB_33      0.18873
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1815
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.122
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.013
_reflns_number_observed          680
_reflns_number_total             1815
_reflns_observed_criterion       >3.0sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_chemical_formula_sum_orig   'C24 H16 Co N4 Rb S12 Se8 '
_cod_database_code               4000018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Rb 0.5000 0.0000 0.0000 0.060(2) Uani d . 0.25 S
Se3 0.6278(3) 0.69304(7) 0.3107(8) 0.060(1) Uani d . 1.00 .
Se5 0.6289(3) 0.76990(8) 0.3114(7) 0.0544(10) Uani d . 1.00 .
Co 0.0000 0.0000 0.0000 0.046(3) Uani d . 0.25 S
S1 0.6430(7) 0.6238(2) 0.293(2) 0.066(3) Uani d . 1.00 .
S7 0.6434(7) 0.8394(2) 0.290(2) 0.049(3) Uani d . 1.00 .
S50 0.3293(7) 0.0515(2) 0.519(3) 0.064(3) Uani d . 1.00 .
N52 0.115(2) 0.0247(5) 0.234(5) 0.050(8) Uani d . 1.00 .
C1 0.551(3) 0.5917(6) 0.45(1) 0.07(1) Uani d . 1.00 .
C3 0.553(2) 0.6551(5) 0.429(8) 0.04(1) Uani d . 1.00 .
C5 0.5000 0.7176(7) 0.5000 0.03(1) Uani d . 0.50 S
C6 0.5000 0.7483(7) 0.5000 0.04(1) Uani d . 0.50 S
C7 0.556(2) 0.8060(6) 0.403(6) 0.04(1) Uani d . 1.00 .
C9 0.522(4) 0.8709(6) 0.351(6) 0.07(1) Uani d . 1.00 .
C51 0.205(2) 0.0379(6) 0.347(6) 0.04(1) Uani d . 1.00 .
H1 0.5415 0.5757 0.2744 0.0507 Uiso calc . 1.00 .
H2 0.6164 0.5825 0.6061 0.0507 Uiso calc . 1.00 .
H5 0.5687 0.8924 0.3037 0.0507 Uiso calc . 1.00 .
H6 0.4380 0.8678 0.2137 0.0507 Uiso calc . 1.00 .
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 3 1
2 1 1
2 -1 1